ChemSpider 2D Image | pyrazolo[1,5-a][1,3,5]triazine-2,4-diol | C5H4N4O2

pyrazolo[1,5-a][1,3,5]triazine-2,4-diol

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID10571693

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Pyrazolo[1,5-a][1,3,5]triazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dione [ACD/IUPAC Name]
Pyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
pyrazolo[1,5-a][1,3,5]triazine-2,4-diol
Pyrazolo[1,5-a]-1,3,5-triazine-2,4(1H,3H)-dione [ACD/Index Name]
pyrazolo[1,5-a]-1,3,5-triazine-2,4-diol
34683-40-4 [RN]
MFCD12406136

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.908
Molar Refractivity: 35.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.18
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.18
Polar Surface Area: 76 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 107.1±7.0 dyne/cm
Molar Volume: 75.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.61E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9711
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9346e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -9.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.1645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000348 Pa (2.61E-006 mm Hg)
  Log Koa (Koawin est  ): 8.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  0.0165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.97E+007  hours   (3.321E+006 days)
    Half-Life from Model Lake : 8.695E+008  hours   (3.623E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0003          1.28         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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